1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C32H39FN10O3 — CID 135226448

About 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226448) has the molecular formula C32H39FN10O3 and a molecular weight of 630.73 g/mol. Its IUPAC name is 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135226448
• Molecular Formula: C32H39FN10O3
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.32
• IUPAC Name: 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC[C@H](N(C)C)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C32H39FN10O3/c1-21-28(23-17-35-31(36-18-23)41-13-11-25(19-41)40(2)3)39-43(24-8-6-5-7-9-24)30(21)38-32(44)37-26-20-42(14-15-45-4)46-29(26)22-10-12-34-27(33)16-22/h5-10,12,16-18,25-26,29H,11,13-15,19-20H2,1-4H3,(H2,37,38,44)/t25-,26+,29-/m0/s1
• InChIKey: XQVMXRKRABUAIM-HFASVGIHSA-N
• XLogP: 3.44
• TPSA: 125.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226448) is 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC[C@H](N(C)C)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The InChIKey is XQVMXRKRABUAIM-HFASVGIHSA-N. The full InChI is InChI=1S/C32H39FN10O3/c1-21-28(23-17-35-31(36-18-23)41-13-11-25(19-41)40(2)3)39-43(24-8-6-5-7-9-24)30(21)38-32(44)37-26-20-42(14-15-45-4)46-29(26)22-10-12-34-27(33)16-22/h5-10,12,16-18,25-26,29H,11,13-15,19-20H2,1-4H3,(H2,37,38,44)/t25-,26+,29-/m0/s1.

What are the key properties of 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 630.73 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).